Global minima of water clusters (H2O)n, n≤21, described by an empirical potential

被引：407

作者：

Wales, DJ ^{[1
]}

Hodges, MP ^{[1
]}

机构：

[1] Univ Cambridge, Chem Labs, Cambridge CB2 1EW, England

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 286卷 / 1-2期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/S0009-2614(98)00065-7

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Candidates are presented for the global minima of water clusters (H2O)(n), n less than or equal to 21, bound by the empirical rigid-body TIP4P potential. The TIP4P global minima were subsequently relaxed subject to a more sophisticated model potential of the ASP family. Candidates for the lowest energy 'box-kite' and dodecahedral minima of (H2O)(20) have also been obtained. For both the TIP4P and ASP potentials the lowest-lying dodecahedral isomers have much higher energies than the lowest-lying box-kite and face-sharing pentagonal prismatic minima, in contrast to the results of recent semi-empirical molecular orbital calculations. (C) 1998 Elsevier Science B.V.

引用

页码：65 / 72

页数：8

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